CID 472286

Boc-lys[(-co(ch2)co-)]-phe-phe-lys-

Structural Information

Molecular Formula
C38H53N7O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C38H53N7O8/c1-38(2,3)53-37(52)45-28-19-11-13-21-41-32(47)24-31(46)40-20-12-10-18-27(33(39)48)42-35(50)29(22-25-14-6-4-7-15-25)44-36(51)30(43-34(28)49)23-26-16-8-5-9-17-26/h4-9,14-17,27-30H,10-13,18-24H2,1-3H3,(H2,39,48)(H,40,46)(H,41,47)(H,42,50)(H,43,49)(H,44,51)(H,45,52)/t27-,28-,29-,30-/m0/s1
InChIKey
YCXKBXHIIFJWRG-KRCBVYEFSA-N
Compound name
tert-butyl N-[(2S,5S,8S,22S)-2,5-dibenzyl-8-carbamoyl-3,6,14,16,23-pentaoxo-1,4,7,13,17-pentazacyclotricos-22-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.39557 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.40285 267.3
[M+Na]+ 758.38479 270.7
[M-H]- 734.38829 256.5
[M+NH4]+ 753.42939 264.2
[M+K]+ 774.35873 249.9
[M+H-H2O]+ 718.39283 232.8
[M+HCOO]- 780.39377 265.3
[M+CH3COO]- 794.40942 269.9
[M+Na-2H]- 756.37024 273.7
[M]+ 735.39502 276.5
[M]- 735.39612 276.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.